5-[2-(methylsulfanyl)phenoxymethyl]-N-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 639568
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C21H20N2O3S/c1-27-19-10-6-5-9-18(19)25-14-16-13-17(23-26-16)20(24)22-21(11-12-21)15-7-3-2-4-8-15/h2-10,13H,11-12,14H2,1H3,(H,22,24)
• InChIKey: ZAIXHJUZXNADQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)phenoxymethyl]-N-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[2-(methylsulfanyl)phenoxymethyl]-N-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[2-(methylthio)phenoxy]methyl}-N-(1-phenylcyclopropyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.978178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0267844
• LogD (pH = 7.4): 4.0267744
• Log P: 4.0267844
• 摩尔折射率: 106.5287 cm^3
• 极化性: 40.540016 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -6.13
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6